ChemSpider 2D Image | (21R,27S)-24,27,28-Trihydroxy-2-methyl-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate | C45H79O13P

(21R,27S)-24,27,28-Trihydroxy-2-methyl-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacosan-21-yl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate

  • Molecular FormulaC45H79O13P
  • Average mass859.075 Da
  • Monoisotopic mass858.525818 Da
  • ChemSpider ID117226216

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(21R,27S)-24,27,28-Trihydroxy-2-methyl-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacosan-21-yl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoate [ACD/IUPAC Name]
(21R,27S)-24,27,28-Trihydroxy-2-methyl-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacosan-21-yl-(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapentaenoat [German] [ACD/IUPAC Name]
(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-Trihydroxy-7,9,11,13,17-icosapentaénoate de (21R,27S)-24,27,28-trihydroxy-2-méthyl-18-oxo-24-oxydo-19,23,25-trioxa-24λ5-phosphaoctacosan-21-yle [French] [ACD/IUPAC Name]
7,9,11,13,17-Eicosapentaenoic acid, 5,6,15-trihydroxy-, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[(17-methyl-1-oxooctadecyl)oxy]methyl]ethyl ester, (5R,6R,7Z,9Z,11E,13E,15S,17Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 907.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.8±6.0 kJ/mol
Flash Point: 502.8±37.1 °C
Index of Refraction: 1.519
Molar Refractivity: 233.7±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 61.34
ACD/KOC (pH 5.5): 70.39
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 51.89
ACD/KOC (pH 7.4): 59.54
Polar Surface Area: 219 Å2
Polarizability: 92.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 770.5±3.0 cm3

Click to predict properties on the Chemicalize site


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